(1R,5R)-N-[(4-chlorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 412351
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H26ClN3O/c20-17-6-3-14(4-7-17)9-21-19(24)23-12-16-5-8-18(13-23)22(11-16)10-15-1-2-15/h3-4,6-7,15-16,18H,1-2,5,8-13H2,(H,21,24)/t16-,18-/m1/s1
• InChIKey: ILKSJZWUIZXFRD-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-[(4-chlorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-[(4-chlorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(4-chlorobenzyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.45855117
• LogD (pH = 7.4): 1.0263242
• Log P: 2.8334951
• 摩尔折射率: 97.0636 cm^3
• 极化性: 37.81241 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4