1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 520676
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-23(2)20-15-24(21(25)11-6-16-5-4-12-22-13-16)14-19(20)17-7-9-18(26-3)10-8-17/h4-5,7-10,12-13,19-20H,6,11,14-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: OFNGZROYOMNRTE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.069132
• LogD (pH = 7.4): 0.77218837
• Log P: 1.9006025
• 摩尔折射率: 102.9856 cm^3
• 极化性: 40.121895 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6