(3S,4R)-N,N-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 562452
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)C2(CCN(CC2)C)c2ccccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C22H35N3O/c1-17(2)19-15-25(16-20(19)23(3)4)21(26)22(11-13-24(5)14-12-22)18-9-7-6-8-10-18/h6-10,17,19-20H,11-16H2,1-5H3/t19-,20+/m0/s1
• InChIKey: WGOGTTKVXFRXOB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.496564
• LogD (pH = 7.4): -0.2347569
• Log P: 2.7712655
• 摩尔折射率: 108.7333 cm^3
• 极化性: 42.62085 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4