(2R,3R)-3-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 772017
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC2(CC(C1)(CN(C2)C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H35N3O/c1-21-12-22(2,14-25(3)13-21)16-26(15-21)19-17-6-4-5-7-18(17)23(20(19)27)8-10-24-11-9-23/h4-7,19-20,24,27H,8-16H2,1-3H3/t19-,20+,21?,22?/m1/s1
• InChIKey: OYLXWNCEFPFOSI-GEOZSUPMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]non-3-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.417804
• LogD (pH = 7.4): -2.9896824
• Log P: 1.9890875
• 摩尔折射率: 110.5392 cm^3
• 极化性: 43.85924 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.22
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 1