1-{1'-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 599600
• 分子式: C16H23N9O3
• 平均质量: 389.41232
• 单一同位素质量: 389.19238564
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1nnnc1N)nc[nH]2
• InChI: InChI=1S/C16H23N9O3/c1-28-9-13(27)24-5-2-11-14(19-10-18-11)16(24)3-6-23(7-4-16)12(26)8-25-15(17)20-21-22-25/h10H,2-9H2,1H3,(H,18,19)(H2,17,20,22)
• InChIKey: WJLRPGYCUSSMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1-{2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.34995
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.4017222
• LogD (pH = 7.4): -2.9592757
• Log P: -2.9471822
• 摩尔折射率: 111.9667 cm^3
• 极化性: 36.88215 Å^3
• 极化表面积: 148.15 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: 7
• 质子供体: 2
• Log P: -2.04
• LOG S: -1.61
• 极化表面积: 148.15 Å^2
• 可自由旋转的化学键: 4