3-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 713675
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C20H29N3O/c1-14(2)17-12-23(13-19(17)21(3)4)11-16-10-15-8-6-7-9-18(15)22(5)20(16)24/h6-10,14,17,19H,11-13H2,1-5H3/t17-,19+/m0/s1
• InChIKey: LJLHWOZEAJYURQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4547784
• LogD (pH = 7.4): -0.0776329
• Log P: 2.462492
• 摩尔折射率: 100.4054 cm^3
• 极化性: 38.75611 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: 3.08
• LOG S: -4.22
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4