N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 456785
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(nnn1)CCCC(=O)N[C@@H]1[C@@H](O)COC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N[C@H]1COC[C@@H]1O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O3/c26-17-13-28-12-16(17)20-19(27)6-3-8-25-18(21-22-23-25)11-24-9-7-14-4-1-2-5-15(14)10-24/h1-2,4-5,16-17,26H,3,6-13H2,(H,20,27)/t16-,17-/m0/s1
• InChIKey: YYHCVVZESSDQCH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]butanamide
• 别名: 4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 12.8842535
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6912043
• LogD (pH = 7.4): -0.36693275
• Log P: -0.23704107
• 摩尔折射率: 116.2916 cm^3
• 极化性: 39.64305 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.37
• LOG S: -3.01
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7