(3S,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 481755
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)N1CCCC1)C
• InChI: InChI=1S/C20H30ClN3O/c1-14(2)16-12-24(13-19(16)22(3)4)20(25)15-7-8-18(17(21)11-15)23-9-5-6-10-23/h7-8,11,14,16,19H,5-6,9-10,12-13H2,1-4H3/t16-,19+/m0/s1
• InChIKey: PYIUQWYBELPHRA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33329177
• LogD (pH = 7.4): 1.8937277
• Log P: 3.566882
• 摩尔折射率: 105.8559 cm^3
• 极化性: 40.175716 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.12
• LOG S: -4.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4