2-butoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 375265
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N2O3/c1-3-4-13-27-15-20(25)24-14-19(16-5-7-18(26-2)8-6-16)22-21(24)17-9-11-23(22)12-10-17/h5-8,17,19,21-22H,3-4,9-15H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: SQIXKSMHNVTXHG-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-butoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-(butoxyacetyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 19.768806
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25899655
• LogD (pH = 7.4): 1.5147598
• Log P: 2.3461485
• 摩尔折射率: 106.0978 cm^3
• 极化性: 41.70743 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7