N-[(3S,4R)-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 651461
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N3O4S/c1-12(2)16-10-20(11-17(16)18-13(3)21)9-15-7-6-14(24-15)8-19(4)25(5,22)23/h6-7,12,16-17H,8-11H2,1-5H3,(H,18,21)/t16-,17+/m0/s1
• InChIKey: LDAPDIIWHIPCRO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.063085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9820614
• LogD (pH = 7.4): -1.2105243
• Log P: -0.26080376
• 摩尔折射率: 96.8102 cm^3
• 极化性: 38.49061 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6