N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(1,1-dioxo-1λ6-thian-4-yl)acetamide

• ChemBase编号: 721005
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S1(=O)(=O)CCC(CC(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)C(C)C)CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H29N3O4S/c1-11(2)13-8-19(10-15(17)20)9-14(13)18-16(21)7-12-3-5-24(22,23)6-4-12/h11-14H,3-10H2,1-2H3,(H2,17,20)(H,18,21)/t13-,14+/m1/s1
• InChIKey: JHWDACQUOJBUQM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(1,1-dioxo-1λ^6-thian-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-2-(1,1-dioxo-1λ^6-thian-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.314288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.009792
• LogD (pH = 7.4): -1.4826632
• Log P: -1.4693493
• 摩尔折射率: 92.1014 cm^3
• 极化性: 36.922237 Å^3
• 极化表面积: 109.57 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: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.12
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 6