2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propan-2-yl)propanamide

• ChemBase编号: 535258
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: C(=O)(NC(CC1=CCCN(C1)CCN1CCCC1)C)C(C)(C)C
• Canonical SMILES: CC(CC1=CCCN(C1)CCN1CCCC1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H35N3O/c1-16(20-18(23)19(2,3)4)14-17-8-7-11-22(15-17)13-12-21-9-5-6-10-21/h8,16H,5-7,9-15H2,1-4H3,(H,20,23)
• InChIKey: HWHMCNROEJLOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}propan-2-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}propan-2-yl)propanamide
• 别名: 2,2-dimethyl-N-{1-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.967055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3468444
• LogD (pH = 7.4): 0.18992525
• Log P: 2.438291
• 摩尔折射率: 98.687 cm^3
• 极化性: 38.30042 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7