4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}butan-1-one

• ChemBase编号: 455620
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC2(C=Cc3c2cccc3)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C23H30N6O2/c30-22(6-3-11-29-21(24-25-26-29)18-27-14-16-31-17-15-27)28-12-9-23(10-13-28)8-7-19-4-1-2-5-20(19)23/h1-2,4-5,7-8H,3,6,9-18H2
• InChIKey: JUPRAWQMYPBGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}butan-1-one
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{spiro[indene-1,4'-piperidine]-1'-yl}butan-1-one
• 别名: 1'-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0862927
• LogD (pH = 7.4): 1.1339092
• Log P: 1.1345514
• 摩尔折射率: 133.2497 cm^3
• 极化性: 45.52647 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.95
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6