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

• ChemBase编号: 441067
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)C(C)C)C(=O)CCCOc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)CCCOc1ccccc1)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)17-13-21(14-18(17)20(3)4)19(22)11-8-12-23-16-9-6-5-7-10-16/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: RHRVKXWWFYENGG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5964157
• LogD (pH = 7.4): 0.9637622
• Log P: 2.637399
• 摩尔折射率: 93.8275 cm^3
• 极化性: 36.957516 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7