1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one

• ChemBase编号: 392950
• 分子式: C13H26N2O2
• 平均质量: 242.35774
• 单一同位素质量: 242.19942808
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C(C)C)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C13H26N2O2/c1-10(2)11-8-15(9-12(11)14(3)4)13(16)6-7-17-5/h10-12H,6-9H2,1-5H3/t11-,12+/m1/s1
• InChIKey: WQJQJOFVMIZLGZ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-3-methoxypropan-1-one
• 别名: (3R*,4S*)-4-isopropyl-1-(3-methoxypropanoyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5761018
• LogD (pH = 7.4): -1.0159236
• Log P: 0.6577127
• 摩尔折射率: 69.5638 cm^3
• 极化性: 27.371313 Å^3
• 极化表面积: 32.78 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: 0.76
• LOG S: -1.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5