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

• ChemBase编号: 610009
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCN1C(=O)CCCCC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-17-8-10-18(11-9-17)19-15-25(16-20(19)23(2)3)22(27)12-14-24-13-6-4-5-7-21(24)26/h8-11,19-20H,4-7,12-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: FCSYEGNUJOQRPH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl}azepan-2-one
• 别名: 1-{3-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92831063
• LogD (pH = 7.4): 0.8149607
• Log P: 1.982005
• 摩尔折射率: 108.8945 cm^3
• 极化性: 42.20106 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5