4-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-5-tert-butylfuran-2-carboxamide

• ChemBase编号: 476829
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H31N3O3/c1-18(2,3)16-13(9-14(25-16)17(20)24)10-22-8-5-15-19(11-22,12-23)6-4-7-21-15/h9,15,21,23H,4-8,10-12H2,1-3H3,(H2,20,24)/t15-,19-/m1/s1
• InChIKey: RSMYKMUZNPYHPW-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]methyl}-5-tert-butylfuran-2-carboxamide
• IUPAC传统名: 4-{[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]methyl}-5-tert-butylfuran-2-carboxamide
• 别名: 5-tert-butyl-4-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.7067795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.628219
• LogD (pH = 7.4): -1.936181
• Log P: 0.59628487
• 摩尔折射率: 98.1732 cm^3
• 极化性: 37.95714 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.5
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5