(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-propylfuran-2-yl)methyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 514771
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(cc1)CCC)O)N(C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H31N3O4S/c1-4-5-16-6-7-17(25-16)14-20-10-8-18(22)9-11-21(13-15(18)12-20)26(23,24)19(2)3/h6-7,15,22H,4-5,8-14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: IFWOWNDLBHTVSP-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-propylfuran-2-yl)methyl]-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-propylfuran-2-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(5-propyl-2-furyl)methyl]octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.385188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.093744
• LogD (pH = 7.4): -0.41775438
• Log P: -0.0024937803
• 摩尔折射率: 101.928 cm^3
• 极化性: 40.456165 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.48
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4