(3S,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 481439
• 分子式: C21H32ClN3O
• 平均质量: 377.95128
• 单一同位素质量: 377.22339034
• SMILES: N1(C(=O)c2cc(N3CCCCC3)ccc2Cl)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)c1cc(ccc1Cl)N1CCCCC1)C
• InChI: InChI=1S/C21H32ClN3O/c1-15(2)18-13-25(14-20(18)23(3)4)21(26)17-12-16(8-9-19(17)22)24-10-6-5-7-11-24/h8-9,12,15,18,20H,5-7,10-11,13-14H2,1-4H3/t18-,20+/m0/s1
• InChIKey: HRRABCGZDJTQQD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-chloro-5-piperidin-1-ylbenzoyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.768828
• LogD (pH = 7.4): 2.3381817
• Log P: 4.011451
• 摩尔折射率: 110.4569 cm^3
• 极化性: 42.01874 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: 3.56
• LOG S: -5.0
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4