(1S,5R)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 839231
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H26ClN3O/c1-21-18-6-5-14(19(21)24)12-23(13-18)16-7-9-22(10-8-16)17-4-2-3-15(20)11-17/h2-4,11,14,16,18H,5-10,12-13H2,1H3/t14-,18+/m0/s1
• InChIKey: CZCBIKRWCJMDRS-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(3-chlorophenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[1-(3-chlorophenyl)-4-piperidinyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97598195
• LogD (pH = 7.4): 0.04153276
• Log P: 2.4698102
• 摩尔折射率: 98.2872 cm^3
• 极化性: 37.82122 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2