N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 585413
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCC(=O)N(CC1CN(CC1)C(C)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(CC1CCN(C1)C(C)C)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H33N7O2/c1-15(2)24-6-4-16(13-24)12-22(3)18(26)5-7-25-17(19-20-21-25)14-23-8-10-27-11-9-23/h15-16H,4-14H2,1-3H3
• InChIKey: WDIFSCILMQAEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[(1-isopropyl-3-pyrrolidinyl)methyl]-N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.088173
• LogD (pH = 7.4): -2.795754
• Log P: -0.63804203
• 摩尔折射率: 117.6151 cm^3
• 极化性: 40.226284 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.57
• LOG S: 1.36
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7