(1S,5R)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 378753
• 分子式: C21H32ClN3O
• 平均质量: 377.95128
• 单一同位素质量: 377.22339034
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)C1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H32ClN3O/c1-26-12-11-24-14-17-5-6-21(24)16-25(15-17)19-7-9-23(10-8-19)20-4-2-3-18(22)13-20/h2-4,13,17,19,21H,5-12,14-16H2,1H3/t17-,21-/m1/s1
• InChIKey: AXVZPKMWZMPYMT-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77448195
• LogD (pH = 7.4): 0.43352032
• Log P: 3.0823708
• 摩尔折射率: 109.6575 cm^3
• 极化性: 42.513294 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.8
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5