(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol

• ChemBase编号: 129590
• 分子式: C29H27ClN2O3
• 平均质量: 486.98928
• 单一同位素质量: 486.17102041
• SMILES: C1CC1CN1CC[C@]23[C@@H]4c5c(C[C@]2([C@H]1Cc1c3c(c(cc1)O)O4)O)cc(cn5)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cnc2c(c1)C[C@@]1([C@@]34[C@H]2Oc2c4c(C[C@H]1N(CC3)CC1CC1)ccc2O)O
• InChI: InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2/t23-,27+,28+,29-/m1/s1
• InChIKey: WRVDUHKCIPYGNZ-FQYQUSJJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-11-oxa-8,19-diazahexacyclo[10.9.1.0^1,^1^0.0^2,^1^8.0^4,^9.0^1^6,^2^2]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol
• IUPAC传统名: (1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-11-oxa-8,19-diazahexacyclo[10.9.1.0^1,^1^0.0^2,^1^8.0^4,^9.0^1^6,^2^2]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol
• 别名: SoRI-9409

登记号

• PubChem SID: 162223880
• PubChem CID: 9805452
• 维基百科标题: SoRI-9409

理论计算性质

• Acid pKa: 10.118136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7043376
• LogD (pH = 7.4): 3.4685953
• Log P: 4.380706
• 摩尔折射率: 134.1546 cm^3
• 极化性: 53.46857 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true