(3S,4R)-1-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 459600
• 分子式: C24H31N3
• 平均质量: 361.52304
• 单一同位素质量: 361.25179801
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc2n(ccc2cc1)CC)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H31N3/c1-5-27-13-12-21-11-8-19(14-23(21)27)15-26-16-22(24(17-26)25(3)4)20-9-6-18(2)7-10-20/h6-14,22,24H,5,15-17H2,1-4H3/t22-,24+/m0/s1
• InChIKey: YHMJZHZEHOWZNB-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(1-ethylindol-6-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9331064
• LogD (pH = 7.4): 2.144189
• Log P: 4.687284
• 摩尔折射率: 115.4708 cm^3
• 极化性: 45.7813 Å^3
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.48
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 5