(1R,5R)-N-(3-chlorophenyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 853154
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: N1(C(=O)Nc2cc(Cl)ccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H24ClN3O/c19-15-2-1-3-16(8-15)20-18(23)22-11-14-6-7-17(12-22)21(10-14)9-13-4-5-13/h1-3,8,13-14,17H,4-7,9-12H2,(H,20,23)/t14-,17-/m1/s1
• InChIKey: JNTJADZRCWHALX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-chlorophenyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-chlorophenyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(3-chlorophenyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.53

JChem

• 摩尔折射率: 94.0094 cm^3
• 极化性: 35.965923 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.086706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15718329
• LogD (pH = 7.4): 1.3399798
• Log P: 3.1265905