9-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 459019
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc[nH]c2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1nc[nH]c1
• InChI: InChI=1S/C18H29N5O/c1-21-8-9-22(12-16-10-19-14-20-16)13-18(21)5-4-17(24)23(7-6-18)11-15-2-3-15/h10,14-15H,2-9,11-13H2,1H3,(H,19,20)
• InChIKey: HCEZVNDTHWJOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(1H-imidazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.908642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4264977
• LogD (pH = 7.4): -1.2646072
• Log P: 0.02137865
• 摩尔折射率: 94.6362 cm^3
• 极化性: 36.83914 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.76
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4