1-(azepan-1-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 821080
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCCC1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H33N3O/c1-17-8-10-18(11-9-17)19-14-23(15-20(19)22(2)3)16-21(25)24-12-6-4-5-7-13-24/h8-11,19-20H,4-7,12-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: JYKJKHRYVOZMCQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[2-(1-azepanyl)-2-oxoethyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52980375
• LogD (pH = 7.4): 1.109264
• Log P: 2.6968925
• 摩尔折射率: 104.5696 cm^3
• 极化性: 40.617767 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: 3.37
• LOG S: -4.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4