9-(cyclopropylmethyl)-1-methyl-4-(pyridin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 397056
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(=O)CCC2(N(CCN(C2)c2ccncc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ccncc1
• InChI: InChI=1S/C19H28N4O/c1-21-12-13-23(17-5-9-20-10-6-17)15-19(21)7-4-18(24)22(11-8-19)14-16-2-3-16/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3
• InChIKey: MFCQMODMQIZQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7183607
• LogD (pH = 7.4): -0.8031483
• Log P: 1.0073514
• 摩尔折射率: 95.9326 cm^3
• 极化性: 36.894753 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.26
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3