1-{6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 791266
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C16H27N5O/c1-11(2)13-8-21(9-14(13)17)16-7-15(18-10-19-16)20-5-3-12(22)4-6-20/h7,10-14,22H,3-6,8-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: UHOCKRWJNRLVFA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177717
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.960612
• LogD (pH = 7.4): -1.2888559
• Log P: 1.1349272
• 摩尔折射率: 90.0132 cm^3
• 极化性: 33.598373 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -0.99
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3