3,3-dimethyl-1-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 432087
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H31N5O2/c1-14(2)16-11-24(12-17(16)21-19(26)22(3)4)18(25)13-23(5)10-15-6-8-20-9-7-15/h6-9,14,16-17H,10-13H2,1-5H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: CDDGNCNJOMQEFA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.142534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.261319
• LogD (pH = 7.4): 0.0011910468
• Log P: 0.11014556
• 摩尔折射率: 102.1403 cm^3
• 极化性: 39.5632 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.7
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6