4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 596643
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H28N2O3S/c1-14-4-6-15(7-5-14)17-12-21(13-18(17)20(2)3)19(22)16-8-10-25(23,24)11-9-16/h4-7,16-18H,8-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: NQJIIQWDMPBOSE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (3S*,4R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.55

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8320724
• LogD (pH = 7.4): 0.620748
• Log P: 0.81032217
• 摩尔折射率: 100.5028 cm^3
• 极化性: 39.643967 Å^3
• 极化表面积: 57.69 Å^2